Crystallography Open Database

Information card for entry 4117923

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Structure parameters

Formula	C36 H28 O6 S2
Calculated formula	C36 H28 O6 S2
SMILES	c1(ccccc1)c1c2CS(=O)(=O)Cc2c(c2ccccc2)o1.S1(=O)(=O)Cc2c(c3ccccc3)oc(c2C1)c1ccccc1
Title of publication	Ruthenium-Catalyzed Transfer Oxygenative Cyclization of α,ω-Diynes: Unprecedented [2 + 2 + 1] Route to Bicyclic Furans via Ruthenacyclopentatriene
Authors of publication	Ken Yamashita; Yoshihiko Yamamoto; Hisao Nishiyama
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7660 - 7663
a	21.6727 ± 0.0018 Å
b	7.9317 ± 0.0006 Å
c	18.628 ± 0.0016 Å
α	90°
β	115.072 ± 0.001°
γ	90°
Cell volume	2900.5 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4117923.cif
178950	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117923.cif
75061	2013-03-06	cif/ Adding structures of 4117923 via cif-deposit CGI script.	4117923.cif